Structure of PDB 3a9v Chain A Binding Site BS01

Receptor Information
>3a9v Chain A (length=528) Species: 118781 (Populus tomentosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFIFRSKLPDIYIPKNLPLHSYVLENLSNHSSKPCLINGANGDVYTYAD
VELTARRVASGLNKIGIQQGDVIMLFLPSSPEFVLAFLGASHRGAIITAA
NPFSTPAELAKHAKASRAKLLITQACYYEKVKDFARESDVKVMCVDSAPD
GCLHFSELTQADENEAPQVDISPDDVVALPYSSGTTGLPKGVMLTHKGLI
TSVAQQVDGDNPNLYFHSEDVILCVLPMFHIYALNSIMLCGLRVGAPILI
MPKFEIGSLLGLIEKYKVSIAPVVPPVMMSIAKSPDLDKHDLSSLRMIKS
GGAPLGKELEDTVRAKFPQARLGQGYGMTEAGPVLAMCLAFAKEPFDIKP
GACGTVVRNAEMKIVDPETGASLPRNQPGEICIRGDQIMKGYLNDPEATS
RTIDKEGWLHTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEALLI
AHPEISDAAVVGLKDEDAGEVPVAFVVKSEKSQATEDEIKQYISKQVIFY
KRIKRVFFIEAIPKAPSGKILRKNLKEK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3a9v Chain A Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3a9v Crystal structures of a Populus tomentosa 4-coumarate:CoA ligase shed light on its enzymatic mechanisms
Resolution2.5 Å
Binding residue
(original residue number in PDB)
H234 G306 A307 P308 Y330 G331 M332 T333 D417 K434 K438 Q443
Binding residue
(residue number reindexed from 1)
H230 G302 A303 P304 Y326 G327 M328 T329 D413 K430 K434 Q439
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S186 S206 H234 T333 E334 K438 Q443 K523
Catalytic site (residue number reindexed from 1) S182 S202 H230 T329 E330 K434 Q439 K519
Enzyme Commision number 6.2.1.12: 4-coumarate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:3a9v, PDBe:3a9v, PDBj:3a9v
PDBsum3a9v
PubMed20841425
UniProtQ941M3

[Back to BioLiP]